(1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione

C18H30O4Si — CID 134835114

IUPAC(1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione
SMILESC/C=C/[C@H]1OC(=O)C[C@@H]2[C@@H]1C(=O)CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O4Si/c1-7-8-15-17-12(11-16(20)21-15)14(10-9-13(17)19)22-23(5,6)18(2,3)4/h7-8,12,14-15,17H,9-11H2,1-6H3/b8-7+/t12-,14-,15+,17+/m0/s1
InChIKeyBWBBCMKCRLFKQO-ALSMUBRRSA-N
MW338.52 g/mol
LogP3.86
Rot. Bonds3

About (1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione

(1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione (PubChem CID 134835114) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is (1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione.

Molecular Properties

Compound Name(1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione
PubChem CID134835114
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Name(1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione
SMILESC/C=C/[C@H]1OC(=O)C[C@@H]2[C@@H]1C(=O)CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O4Si/c1-7-8-15-17-12(11-16(20)21-15)14(10-9-13(17)19)22-23(5,6)18(2,3)4/h7-8,12,14-15,17H,9-11H2,1-6H3/b8-7+/t12-,14-,15+,17+/m0/s1
InChIKeyBWBBCMKCRLFKQO-ALSMUBRRSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione?
The IUPAC name of (1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione (CID 134835114) is (1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione.
What is the SMILES notation for (1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione?
The canonical SMILES for (1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione is C/C=C/[C@H]1OC(=O)C[C@@H]2[C@@H]1C(=O)CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione?
The InChIKey is BWBBCMKCRLFKQO-ALSMUBRRSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-7-8-15-17-12(11-16(20)21-15)14(10-9-13(17)19)22-23(5,6)18(2,3)4/h7-8,12,14-15,17H,9-11H2,1-6H3/b8-7+/t12-,14-,15+,17+/m0/s1.
What are the key properties of (1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione?
(1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione has a molecular weight of 338.52 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione is sourced from PubChem (CID 134835114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).